3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide

C8H3BrN2OS — CID 131097695

IUPAC3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide
SMILESN#Cc1ccsc1NC(=O)C#CBr
InChIInChI=1S/C8H3BrN2OS/c9-3-1-7(12)11-8-6(5-10)2-4-13-8/h2,4H,(H,11,12)
InChIKeyPJJAJWFHOLUPCC-UHFFFAOYSA-N
MW255.10 g/mol
LogP1.91
Rot. Bonds1

About 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide

3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide (PubChem CID 131097695) has the molecular formula C8H3BrN2OS and a molecular weight of 255.10 g/mol. Its IUPAC name is 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide
PubChem CID131097695
Molecular FormulaC8H3BrN2OS
Molecular Weight255.10 g/mol
Exact Mass253.91
IUPAC Name3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide
SMILESN#Cc1ccsc1NC(=O)C#CBr
InChIInChI=1S/C8H3BrN2OS/c9-3-1-7(12)11-8-6(5-10)2-4-13-8/h2,4H,(H,11,12)
InChIKeyPJJAJWFHOLUPCC-UHFFFAOYSA-N
XLogP1.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-cyanothiophen-2-yl)-2-methylpropanamide
CID 114327374
3-bromo-N-(3-cyanothiophen-2-yl)thiophene-2-carboxamide
CID 60778072
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
CID 2137661
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
N-(3-cyanothiophen-2-yl)-4-ethylbenzamide
CID 8914983
(2S)-N-(3-cyanothiophen-2-yl)oxolane-2-carboxamide
CID 41427173
1-butyl-3-(3-cyanothiophen-2-yl)urea
CID 2078770
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
4-bromo-N-(3-cyanothiophen-2-yl)-3-(trifluoromethyl)benzamide
CID 81468993
2-(4-bromoanilino)-N-(3-cyanothiophen-2-yl)acetamide
CID 17428824
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
2-chloro-N-(3-cyanothiophen-2-yl)benzamide
CID 2105085

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide (CID 131097695) is 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide is N#Cc1ccsc1NC(=O)C#CBr.
What is the InChIKey of 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide?
The InChIKey is PJJAJWFHOLUPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2OS/c9-3-1-7(12)11-8-6(5-10)2-4-13-8/h2,4H,(H,11,12).
What are the key properties of 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide?
3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide has a molecular weight of 255.10 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide is sourced from PubChem (CID 131097695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).